6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one

C13H16N2O4S — CID 20866159

IUPAC6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCC1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1
InChIInChI=1S/C13H16N2O4S/c1-9-3-2-6-15(8-9)20(17,18)10-4-5-11-12(7-10)19-13(16)14-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyJJCILKTVHRZTPK-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.54
Rot. Bonds2

About 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one

6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 20866159) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID20866159
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCC1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1
InChIInChI=1S/C13H16N2O4S/c1-9-3-2-6-15(8-9)20(17,18)10-4-5-11-12(7-10)19-13(16)14-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyJJCILKTVHRZTPK-UHFFFAOYSA-N
XLogP1.54
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-methylcyclohexyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708441
(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708460
N-(3,5-dimethylphenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20949360
(3R)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708414
(3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708415
6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110285970
6-[(2-methyl-1,3-oxazinan-3-yl)sulfonyl]-3H-1,3-benzoxazol-2-one
CID 110739902
2-methyl-6-(3-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazole
CID 110759837
6-(3-methylpiperidin-1-yl)sulfonyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 3422172
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium
CID 3701220
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one (CID 20866159) is 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one is CC1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1.
What is the InChIKey of 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is JJCILKTVHRZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9-3-2-6-15(8-9)20(17,18)10-4-5-11-12(7-10)19-13(16)14-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,16).
What are the key properties of 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 296.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 20866159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).